Title: | 000109319 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85428 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 14 H 26 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -698.624544070 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9511 | 0.4274 | 1.7021 | 1.9961 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.5084 | -99.3704 | -103.6148 | 0.3141 | -7.2301 | -3.2642 |
Energy | Value | Units |
---|---|---|
SCF Done: | -698.624617197 | Eh |
Zero-point correction | 0.373815 | Eh |
Thermal correction to Energy | 0.392929 | Eh |
Thermal correction to Enthalpy | 0.393874 | Eh |
Thermal correction to Gibbs Free Energy | 0.324481 | Eh |
Sum of electronic and zero-point Energies | -698.250803 | Eh |
Sum of electronic and thermal Energies | -698.231688 | Eh |
Sum of electronic and thermal Enthalpies | -698.230744 | Eh |
Sum of electronic and thermal Free Energies | -698.300136 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9758 | 0.3021 | -1.7143 | 1.9956 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-97.9933 | -99.6203 | -104.0210 | -0.4006 | 7.7405 | 1.3992 |